Crystallography Open Database

Information card for entry 4505174

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Structure parameters

Formula	C13 H12 N4 O6
Calculated formula	C13 H12 N4 O6
SMILES	c1(cccc(c1)NC(=O)Nc1cc(ccc1)N(=O)=O)N(=O)=O.O
Title of publication	Groth's Original Concomitant Polymorphs Revisited
Authors of publication	Rafilovich, Michal; Bernstein, Joel; Harris, Robin K.; Apperley, David C.; Karamertzanis, Panagiotis G.; Price, Sarah L.
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	6
Pages of publication	2197
a	24.744 ± 0.005 Å
b	7.3803 ± 0.0015 Å
c	3.736 ± 0.0007 Å
α	90°
β	96.39 ± 0.004°
γ	90°
Cell volume	678 ± 0.2 Å³
Cell temperature	373 ± 2 K
Ambient diffraction temperature	373 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4505174.cif
179586	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/51.	4505174.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505174.cif
50197	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4505174 via cif-deposit CGI script.	4505174.cif